Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8200
- Core Entity Id
- 12286
- Source Entity Count
- 1
- Preferred Name
- 7alpha,18-diacetoxyabiet-8(14)-en-13beta-ol
- Name En
- Pubchem Id
- 11165677
- Smiles Canonical
- CC(C)C1(CCC2C(=C1)C(CC3C2(CCCC3(C)COC(=O)C)C)OC(=O)C)O
- Molecular Formula
- C24H38O5
- Molecular Weight
- 406.5630
- Inchikey
- KQVWNDSMMYPVJY-JGQJCFNXSA-N
- Inchi
- InChI=1S/C24H38O5/c1-15(2)24(27)11-8-19-18(13-24)20(29-17(4)26)12-21-22(5,14-28-16(3)25)9-7-10-23(19,21)6/h13,15,19-21,27H,7-12,14H2,1-6H3/t19-,20+,21-,22-,23+,24+/m0/s1
- Isomeric Smiles
- CC(C)[C@]1(CC[C@H]2C(=C1)[C@@H](C[C@@H]3[C@@]2(CCC[C@@]3(C)COC(=O)C)C)OC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.4211
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7alpha,18-diacetoxyabiet-8(14)-en-13beta-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7alpha,18-diacetoxyabiet-8(14)-en-13beta-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013031
Npass
NPC259190
Tcmid
5283
Pub Chem
11165677
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H38O5/c1-15(2)24(27)11-8-19-18(13-24)20(29-17(4)26)12-21-22(5,14-28-16(3)25)9-7-10-23(19,21)6/h13,15,19-21,27H,7-12,14H2,1-6H3/t19-,20+,21-,22-,23+,24+/m0/s1
Mol Wt
406.5630000000002
Mol Log P
4.421100000000004
In Ch Ikey
KQVWNDSMMYPVJY-JGQJCFNXSA-N
Num Hdonors
1
Drug Likeness
0.553
Num Hacceptors
5
Isomeric Smiles
CC(C)[C@]1(CC[C@H]2C(=C1)[C@@H](C[C@@H]3[C@@]2(CCC[C@@]3(C)COC(=O)C)C)OC(=O)C)O
Canonical Smiles
CC(C)C1(CCC2C(=C1)C(CC3C2(CCCC3(C)COC(=O)C)C)OC(=O)C)O
Molecular Formula
C24H38O5
Num Rotatable Bonds
4